1-(2,3-dimethylbutyl)-2-methyl-3-prop-2-enylcyclopropene

C13H22 — CID 123211117

IUPAC1-(2,3-dimethylbutyl)-2-methyl-3-prop-2-enylcyclopropene
SMILESC=CCC1C(C)=C1CC(C)C(C)C
InChIInChI=1S/C13H22/c1-6-7-12-11(5)13(12)8-10(4)9(2)3/h6,9-10,12H,1,7-8H2,2-5H3
InChIKeyNTCHVNNGQVRMDJ-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.19
Rot. Bonds5

About 1-(2,3-dimethylbutyl)-2-methyl-3-prop-2-enylcyclopropene

1-(2,3-dimethylbutyl)-2-methyl-3-prop-2-enylcyclopropene (PubChem CID 123211117) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 1-(2,3-dimethylbutyl)-2-methyl-3-prop-2-enylcyclopropene.

Molecular Properties

Compound Name1-(2,3-dimethylbutyl)-2-methyl-3-prop-2-enylcyclopropene
PubChem CID123211117
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name1-(2,3-dimethylbutyl)-2-methyl-3-prop-2-enylcyclopropene
SMILESC=CCC1C(C)=C1CC(C)C(C)C
InChIInChI=1S/C13H22/c1-6-7-12-11(5)13(12)8-10(4)9(2)3/h6,9-10,12H,1,7-8H2,2-5H3
InChIKeyNTCHVNNGQVRMDJ-UHFFFAOYSA-N
XLogP4.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethylhept-6-en-2-amine
CID 131966570
4-(dichloromethylidene)-1-methyl-5-prop-2-enylcyclopentene
CID 56622158
1,2,3,4-tetrachloro-5-prop-2-enylcyclopenta-1,3-diene
CID 54351521
5-(2,3-dimethylbutyl)-2,4-dimethyl-1,2,3,6-tetrahydropyridin-6-ol
CID 123330789
4,5,6-trimethyloct-1-ene
CID 91354249
2-prop-2-enylcyclopent-4-ene-1,3-dione
CID 12877518
5-amino-5-propan-2-yl-3-prop-2-enyloxolane-2,4-dione
CID 91418887
1-[2-(2,3-dimethylbutyl)-3-methylidenecyclopropyl]ethanol
CID 90693729
[(2R)-2,3-dimethylbutyl]cyclopropane
CID 58368146
(3S,4R)-3-[(1R)-1-hydroxyethyl]-4-prop-2-enylazetidin-2-one
CID 13132525
4-propan-2-yl-5-prop-2-enyl-1,3-oxazolidin-2-one
CID 14023307
4-propan-2-ylhepta-1,6-diene
CID 14140894

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylbutyl)-2-methyl-3-prop-2-enylcyclopropene?
The IUPAC name of 1-(2,3-dimethylbutyl)-2-methyl-3-prop-2-enylcyclopropene (CID 123211117) is 1-(2,3-dimethylbutyl)-2-methyl-3-prop-2-enylcyclopropene.
What is the SMILES notation for 1-(2,3-dimethylbutyl)-2-methyl-3-prop-2-enylcyclopropene?
The canonical SMILES for 1-(2,3-dimethylbutyl)-2-methyl-3-prop-2-enylcyclopropene is C=CCC1C(C)=C1CC(C)C(C)C.
What is the InChIKey of 1-(2,3-dimethylbutyl)-2-methyl-3-prop-2-enylcyclopropene?
The InChIKey is NTCHVNNGQVRMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-6-7-12-11(5)13(12)8-10(4)9(2)3/h6,9-10,12H,1,7-8H2,2-5H3.
What are the key properties of 1-(2,3-dimethylbutyl)-2-methyl-3-prop-2-enylcyclopropene?
1-(2,3-dimethylbutyl)-2-methyl-3-prop-2-enylcyclopropene has a molecular weight of 178.32 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylbutyl)-2-methyl-3-prop-2-enylcyclopropene is sourced from PubChem (CID 123211117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).